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Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (143 visite)

Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M

Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.

Tipo di articolo: Journal Article, Research Support, Non-U. S. Gov'T,

Impact factor: 3.354

Impact factor a 5 anni: 3.905


Parole chiave: Cd Spectroscopy, Docking Calculations, Fluorescence Spectroscopy, Molecular Dynamics, Prion Peptides, Tetracycline, Antibiotic Agent, Prion Protein, Solvent, Threonine, Alpha Helix, Amino Terminal Sequence, Antibiotic Therapy, Beta Sheet, Carboxy Terminal Sequence, Conference Paper, Dissociation Constant, Drug Protein Binding, Human, Mathematical Computing, Priority Journal, Protein Conformation, Protein Interaction, Solvent Effect, Amino Acid Sequence, Anti-Bacterial Agents, Circular Dichroism, Kinetics, Molecular Sequence Data, Spectrometry,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846202560&partnerID=40&md5=c035398b7f05be92579f3b9e038ab62a

We demonstrate here that tetracycline (TC) can strongly interact (K-D = 189 +/- 7 nM) with model peptides derived from the C-terminal globular domain of the prion protein, hPrP [173-195], and that interaction concerns residues within the C-terminal half of the helix 2, a short region previously indicated as endowed with ambivalent conformational behavior and implicated in PrP conversion to the P-sheet-rich, infective scrapie variant. Data have been confirmed by binding studies with the N-terminal truncated 180-195 variant that displays a dissociation constant of 483 +/- 30 nM. Remarkably, TC does not influence the structure of the N-terminally fluoresceinated peptides that both show alpha-helical conformations. Docking calculations and molecular dynamics simulations suggest a direct, strong interaction of the antibiotic with exposed side chain functional groups of threonines 190-193 on the solvent-exposed surface of helix 2. Proteins 2007; 66: 707-715. (c) 2006 Wiley-Liss, Inc
*** IBB - CNR ***

Istituto di Biostrutture e Bioimmagini del CNR, Sezione Biostrutture, via Mezzocannone 16, 80134 Napoli, Italy

Dipartimento delle Scienze Biologiche, Sezione Biostrutture, Università Federico II, via Mezzocannone, 16, 80134 Napoli, Italy
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Morris, G. M., Goodsell, D. S., Halliday, R. S., Huey, R., Hart, W. E., Belew, R. K., Olson, A. J., Automated docking using a Lamarckian genetic algorithm and empirical binding free energy function (1998) J Comput Chem, 19, pp. 1639-1662

Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., Hermans, J., (1981) Intermolecular Forces, pp. 331-342. , Pullman, B, editor, Dordrecht, The Netherlands: Reidel

1986van Buuren, A. R. S., Marrink, J., Berendsen, H. J. C., A molecular dynamics study of the decane/water interface (1993) J Phys Chem, 97, pp. 9206-9212

D'Ursi, A. M., Arenante, M. R., Guerrini, R., Salvatori, S., Sorrentino, G., Picone, D., Solution structure of amyloid -peptide 25-35 in different media (2004) J Med Chem, 47, pp. 4231-4238

Dima, R. I., Thirumalai, D., Probing the instabilities in the dynamics of helical fragments from mouse PrPC (2004) Proc Natl Acad Sci USA, 101, pp. 15335-15340

Shamsir, M. S., Dalby, A. R., One gene two diseases and three conformations: Molecular dynamics simulations of mutants of human prion protein at room temperature and elevated temperatures. Proteins: Struct Funct (2005) Bioinform, 59, pp. 72-79

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Langella E, Improta R, Crescenzi O, Barone V
* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (148 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
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Merlino A, Esposito L, Vitagliano L
* Polyglutamine Repeats And Beta-Helix Structure: Molecular Dynamics Study (119 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jun 1; 63(4): 918-927.
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De Capua A, Goodman M, Amino Y, Saviano M, Benedetti E
* Conformation analysis of aspartame-based sweeteners by NMR spectroscopy, molecular dynamics simulations, and X-ray diffraction studies (171 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.
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Merlino A, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
* The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants (108 visite)
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.
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Esposito L, Daggett V
* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (94 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
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Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (124 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
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Langella E, Improta R, Barone V
* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (113 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
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Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
* A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment (97 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (103 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
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Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
* Global and local motions in ribonuclease A: A molecular dynamics study (97 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
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Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (102 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
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42 Records (41 escludendo Abstract e Conferenze).
Impact factor totale: 164.644 (160.456 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 162.001 (154.838 escludendo Abstract e Conferenze).







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